4-(4,5-Diphenyl-1H-pyrrol-3-yl)-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7-ol

ID: ALA3740923

Chembl Id: CHEMBL3740923

PubChem CID: 137189946

Max Phase: Preclinical

Molecular Formula: C27H19N5O

Molecular Weight: 429.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1nnc(-c2c[nH]c(-c3ccccc3)c2-c2ccccc2)c2cn(-c3ccccc3)nc12

Standard InChI:  InChI=1S/C27H19N5O/c33-27-26-22(17-32(31-26)20-14-8-3-9-15-20)25(29-30-27)21-16-28-24(19-12-6-2-7-13-19)23(21)18-10-4-1-5-11-18/h1-17,28H,(H,30,33)

Standard InChI Key:  IYYCUVORCTVISW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3740923

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 429.48

Molecular Weight (Monoisotopic): 429.1590

AlogP: 5.85

#Rotatable Bonds: 4

Polar Surface Area: 79.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.32

CX Basic pKa: ┄

CX LogP: 5.86

CX LogD: 5.52

Aromatic Rings: 6

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -0.73

References

1. Eldebss TMA, Gomha SM, Abdulla MM, Arafa RK.  (2015)  Novel pyrrole derivatives as selective CHK1 inhibitors: design, regioselective synthesis and molecular modeling,  6  (5): [10.1039/C4MD00560K]

Source

Source(1):

• Scientific Literature